# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2373986'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2024-07-28 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Co2 Mo8 N14 O30, 4(H2 O)'
_chemical_formula_sum            'C18 H22 Co2 Mo8 N14 O30, 4(H2 O)'
_chemical_formula_weight         1871.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5814(7)
_cell_length_b                   16.4046(8)
_cell_length_c                   17.8430(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4560.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.949
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.6382.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            171059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.688
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           35.0
_diffrn_source_power             1.4
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             5847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00064(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+6.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1B_$1-H17A
 2.1 with sigma of 0.01
 H2A-H17B
 2.1 with sigma of 0.01
 H17B-H2A
 2.2 with sigma of 0.01
 H1B_$1-H17B
 2.1 with sigma of 0.01
 H17B-H1B_$1
 2.15 with sigma of 0.01
 H17A-H1B_$1
 2.12 with sigma of 0.01
2.a Riding coordinates:
 O2(H2A,H2B)
2.b Free rotating group:
 O17(H17A,H17B), O16(H16A)
2.c Rotating group:
 O1(H1A,H1B)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C2(H2), C7(H7), C1(H1), C9(H9), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.58296(2) 0.55336(2) 0.54699(2) 0.01506(5) Uani 1 1 d . . . . .
Mo2 Mo 0.43350(2) 0.66054(2) 0.47065(2) 0.01687(5) Uani 1 1 d . . . . .
Mo1 Mo 0.48317(2) 0.57763(2) 0.30980(2) 0.01719(5) Uani 1 1 d . . . . .
Mo4 Mo 0.63104(2) 0.46771(2) 0.39159(2) 0.01812(5) Uani 1 1 d . . . . .
Co1 Co 0.65043(2) 0.74290(2) 0.25838(2) 0.01511(6) Uani 1 1 d . . . . .
O8 O 0.47824(10) 0.61551(9) 0.56736(8) 0.0172(3) Uani 1 1 d . . . . .
O11 O 0.64007(9) 0.46048(9) 0.50276(9) 0.0180(3) Uani 1 1 d . . . . .
O15 O 0.52453(9) 0.55107(9) 0.44115(8) 0.0154(3) Uani 1 1 d . . . . .
O14 O 0.55960(11) 0.48562(10) 0.30753(8) 0.0223(3) Uani 1 1 d . . . . .
O5 O 0.40359(10) 0.63704(10) 0.36975(9) 0.0211(3) Uani 1 1 d . . . . .
O3 O 0.55900(11) 0.65304(10) 0.29702(9) 0.0239(3) Uani 1 1 d . . . . .
O9 O 0.65494(11) 0.62907(11) 0.53496(10) 0.0278(4) Uani 1 1 d . . . . .
O10 O 0.59615(11) 0.52365(10) 0.64116(9) 0.0231(3) Uani 1 1 d . . . . .
O12 O 0.70602(12) 0.54266(12) 0.38034(11) 0.0320(4) Uani 1 1 d . . . . .
O6 O 0.34496(12) 0.71146(11) 0.50023(10) 0.0294(4) Uani 1 1 d . . . . .
O7 O 0.50926(12) 0.73337(11) 0.46112(11) 0.0308(4) Uani 1 1 d . . . . .
O13 O 0.68181(12) 0.38109(11) 0.36512(10) 0.0303(4) Uani 1 1 d . . . . .
N1 N 0.62754(12) 0.81975(12) 0.35250(10) 0.0202(4) Uani 1 1 d . . . . .
O2 O 0.74501(11) 0.68383(11) 0.31537(10) 0.0293(4) Uani 1 1 d . . . . .
H2A H 0.7733 0.7233 0.3356 0.044 Uiso 1 1 d DR U . . .
H2B H 0.7234 0.6549 0.3515 0.044 Uiso 1 1 d R U . . .
N7 N 0.75908(12) 1.17456(11) 0.70973(10) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.63542(13) 0.87499(12) 0.46321(10) 0.0208(4) Uani 1 1 d . . . . .
N4 N 0.66774(13) 0.84618(11) 0.66517(10) 0.0190(4) Uani 1 1 d . . . . .
O1 O 0.54967(12) 0.79820(11) 0.20438(10) 0.0293(4) Uani 1 1 d . . . . .
H1A H 0.5331 0.8575 0.1854 0.044 Uiso 1 1 d R U . . .
H1B H 0.5100 0.7615 0.1855 0.044 Uiso 1 1 d R U . . .
O4 O 0.43198(14) 0.56804(12) 0.22705(10) 0.0337(4) Uani 1 1 d . . . . .
C6 C 0.68327(15) 0.92307(13) 0.68610(12) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.6938 0.9341 0.7364 0.023 Uiso 1 1 calc R U . . .
N2 N 0.58358(18) 0.92597(14) 0.42249(13) 0.0365(6) Uani 1 1 d . . . . .
C8 C 0.69648(16) 1.19406(14) 0.65955(15) 0.0269(5) Uani 1 1 d . . . . .
H8 H 0.6814 1.2477 0.6489 0.032 Uiso 1 1 calc R U . . .
C2 C 0.66013(15) 0.81260(14) 0.42058(12) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.6952 0.7701 0.4364 0.024 Uiso 1 1 calc R U . . .
C7 C 0.65240(15) 0.83108(13) 0.59267(12) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.6408 0.7779 0.5777 0.024 Uiso 1 1 calc R U . . .
C1 C 0.58108(19) 0.88965(16) 0.35691(14) 0.0315(6) Uani 1 1 d . . . . .
H1 H 0.5499 0.9102 0.3167 0.038 Uiso 1 1 calc R U . . .
N5 N 0.70025(12) 1.06739(10) 0.66018(10) 0.0164(3) Uani 1 1 d . . . . .
C9 C 0.75884(14) 1.09424(13) 0.70907(11) 0.0167(4) Uani 1 1 d . . . . .
H9 H 0.7941 1.0612 0.7382 0.020 Uiso 1 1 calc R U . . .
C5 C 0.68423(14) 0.98669(12) 0.63523(12) 0.0166(4) Uani 1 1 d . . . . .
N6 N 0.65919(14) 1.13174(12) 0.62747(13) 0.0283(5) Uani 1 1 d . . . . .
C4 C 0.66992(15) 0.97210(13) 0.55974(12) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.6714 1.0139 0.5245 0.024 Uiso 1 1 calc R U . . .
C3 C 0.65334(14) 0.89228(14) 0.53951(12) 0.0188(4) Uani 1 1 d . . . . .
O17 O 0.90661(14) 0.72864(14) 0.34433(13) 0.0455(5) Uani 1 1 d G . . . .
H17A H 0.9199 0.6853 0.3678 0.068 Uiso 1 1 d DG U . . .
H17B H 0.8942 0.7659 0.3755 0.068 Uiso 1 1 d DG U . . .
O16 O 0.9376(3) 0.6125(2) 0.44657(19) 0.0791(10) Uani 1 1 d G . . . .
H16A H 0.9418 0.5613 0.4407 0.119 Uiso 1 1 d G U . . .
H16B H 0.950(5) 0.626(5) 0.499(4) 0.16(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O8 1.9581(15) . ?
Mo3 O11 1.9329(16) . ?
Mo3 O15 2.4052(14) 5_666 ?
Mo3 O15 2.0968(15) . ?
Mo3 O9 1.6871(16) . ?
Mo3 O10 1.7617(16) . ?
Mo2 O8 2.0023(15) . ?
Mo2 O11 2.3408(15) 5_666 ?
Mo2 O15 2.3481(15) . ?
Mo2 O5 1.8992(16) . ?
Mo2 O6 1.6969(17) . ?
Mo2 O7 1.6882(18) . ?
Mo1 O15 2.4694(15) . ?
Mo1 O14 1.9231(16) . ?
Mo1 O5 1.9056(16) . ?
Mo1 O3 1.7258(16) . ?
Mo1 O10 2.2481(16) 5_666 ?
Mo1 O4 1.6855(18) . ?
Mo4 O8 2.3019(15) 5_666 ?
Mo4 O11 1.9921(16) . ?
Mo4 O15 2.3250(15) . ?
Mo4 O14 1.8909(16) . ?
Mo4 O12 1.7080(18) . ?
Mo4 O13 1.6935(17) . ?
Co1 O3 2.1628(16) . ?
Co1 N1 2.1300(19) . ?
Co1 O2 2.0360(17) . ?
Co1 N7 2.1388(18) 2_674 ?
Co1 N4 2.2302(18) 8_575 ?
Co1 O1 2.0532(17) . ?
O8 Mo4 2.3020(15) 5_666 ?
O11 Mo2 2.3409(15) 5_666 ?
O15 Mo3 2.4052(14) 5_666 ?
O10 Mo1 2.2480(16) 5_666 ?
N1 C2 1.322(3) . ?
N1 C1 1.358(3) . ?
O2 H2A 0.8620 . ?
O2 H2B 0.8683 . ?
N7 Co1 2.1389(18) 2_675 ?
N7 C8 1.362(3) . ?
N7 C9 1.318(3) . ?
N3 N2 1.371(3) . ?
N3 C2 1.332(3) . ?
N3 C3 1.418(3) . ?
N4 Co1 2.2302(18) 8_576 ?
N4 C6 1.337(3) . ?
N4 C7 1.339(3) . ?
O1 H1A 1.0627 . ?
O1 H1B 0.9269 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
N2 C1 1.314(3) . ?
C8 H8 0.9300 . ?
C8 N6 1.308(3) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C7 C3 1.381(3) . ?
C1 H1 0.9300 . ?
N5 C9 1.337(3) . ?
N5 C5 1.419(3) . ?
N5 N6 1.365(3) . ?
C9 H9 0.9300 . ?
C5 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(3) . ?
O17 H17A 0.8506 . ?
O17 H17B 0.8488 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.97(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Mo3 O15 79.32(6) . . ?
O8 Mo3 O15 76.95(6) . 5_666 ?
O11 Mo3 O8 150.44(6) . . ?
O11 Mo3 O15 78.17(6) . 5_666 ?
O11 Mo3 O15 79.52(6) . . ?
O15 Mo3 O15 76.36(6) . 5_666 ?
O9 Mo3 O8 101.21(8) . . ?
O9 Mo3 O11 102.85(8) . . ?
O9 Mo3 O15 100.79(7) . . ?
O9 Mo3 O15 176.81(7) . 5_666 ?
O9 Mo3 O10 104.33(8) . . ?
O10 Mo3 O8 93.68(7) . . ?
O10 Mo3 O11 96.75(7) . . ?
O10 Mo3 O15 78.47(6) . 5_666 ?
O10 Mo3 O15 154.79(7) . . ?
O8 Mo2 O11 71.52(6) . 5_666 ?
O8 Mo2 O15 72.59(6) . . ?
O11 Mo2 O15 72.10(5) 5_666 . ?
O5 Mo2 O8 145.84(6) . . ?
O5 Mo2 O11 84.26(6) . 5_666 ?
O5 Mo2 O15 77.32(6) . . ?
O6 Mo2 O8 101.34(7) . . ?
O6 Mo2 O11 87.50(7) . 5_666 ?
O6 Mo2 O15 159.60(7) . . ?
O6 Mo2 O5 101.27(8) . . ?
O7 Mo2 O8 96.00(8) . . ?
O7 Mo2 O11 164.37(8) . 5_666 ?
O7 Mo2 O15 95.53(8) . . ?
O7 Mo2 O5 102.69(8) . . ?
O7 Mo2 O6 104.56(9) . . ?
O14 Mo1 O15 73.73(6) . . ?
O14 Mo1 O10 76.62(7) . 5_666 ?
O5 Mo1 O15 74.18(6) . . ?
O5 Mo1 O14 144.70(6) . . ?
O5 Mo1 O10 78.57(7) . 5_666 ?
O3 Mo1 O15 94.20(7) . . ?
O3 Mo1 O14 97.80(8) . . ?
O3 Mo1 O5 98.81(8) . . ?
O3 Mo1 O10 163.26(7) . 5_666 ?
O10 Mo1 O15 69.12(5) 5_666 . ?
O4 Mo1 O15 159.78(8) . . ?
O4 Mo1 O14 101.61(8) . . ?
O4 Mo1 O5 103.39(9) . . ?
O4 Mo1 O3 105.97(9) . . ?
O4 Mo1 O10 90.67(8) . 5_666 ?
O8 Mo4 O15 72.54(5) 5_666 . ?
O11 Mo4 O8 72.55(6) . 5_666 ?
O11 Mo4 O15 72.95(6) . . ?
O14 Mo4 O8 84.79(6) . 5_666 ?
O14 Mo4 O11 147.22(7) . . ?
O14 Mo4 O15 77.88(6) . . ?
O12 Mo4 O8 166.00(8) . 5_666 ?
O12 Mo4 O11 96.41(8) . . ?
O12 Mo4 O15 96.29(8) . . ?
O12 Mo4 O14 101.39(8) . . ?
O13 Mo4 O8 86.37(7) . 5_666 ?
O13 Mo4 O11 101.23(8) . . ?
O13 Mo4 O15 158.91(7) . . ?
O13 Mo4 O14 100.61(8) . . ?
O13 Mo4 O12 104.58(9) . . ?
O3 Co1 N4 82.58(7) . 8_575 ?
N1 Co1 O3 92.40(7) . . ?
N1 Co1 N7 93.19(7) . 2_674 ?
N1 Co1 N4 174.88(7) . 8_575 ?
O2 Co1 O3 89.61(7) . . ?
O2 Co1 N1 90.52(8) . . ?
O2 Co1 N7 91.54(7) . 2_674 ?
O2 Co1 N4 88.45(7) . 8_575 ?
O2 Co1 O1 176.50(7) . . ?
N7 Co1 O3 174.29(7) 2_674 . ?
N7 Co1 N4 91.86(7) 2_674 8_575 ?
O1 Co1 O3 86.97(7) . . ?
O1 Co1 N1 88.88(8) . . ?
O1 Co1 N7 91.94(7) . 2_674 ?
O1 Co1 N4 91.84(7) . 8_575 ?
Mo3 O8 Mo2 108.80(7) . . ?
Mo3 O8 Mo4 111.51(7) . 5_666 ?
Mo2 O8 Mo4 103.62(6) . 5_666 ?
Mo3 O11 Mo2 111.12(7) . 5_666 ?
Mo3 O11 Mo4 109.09(7) . . ?
Mo4 O11 Mo2 102.57(7) . 5_666 ?
Mo3 O15 Mo3 103.64(6) . 5_666 ?
Mo3 O15 Mo2 92.67(6) . . ?
Mo3 O15 Mo1 91.57(5) 5_666 . ?
Mo3 O15 Mo1 164.78(7) . . ?
Mo3 O15 Mo4 92.47(6) . . ?
Mo2 O15 Mo3 95.99(5) . 5_666 ?
Mo2 O15 Mo1 85.42(5) . . ?
Mo4 O15 Mo3 96.41(5) . 5_666 ?
Mo4 O15 Mo2 165.06(7) . . ?
Mo4 O15 Mo1 85.94(5) . . ?
Mo4 O14 Mo1 118.02(8) . . ?
Mo2 O5 Mo1 118.44(8) . . ?
Mo1 O3 Co1 169.00(10) . . ?
Mo3 O10 Mo1 120.77(8) . 5_666 ?
C2 N1 Co1 127.43(16) . . ?
C2 N1 C1 103.08(19) . . ?
C1 N1 Co1 129.39(16) . . ?
Co1 O2 H2A 102.8 . . ?
Co1 O2 H2B 110.5 . . ?
H2A O2 H2B 107.2 . . ?
C8 N7 Co1 126.17(15) . 2_675 ?
C9 N7 Co1 129.68(15) . 2_675 ?
C9 N7 C8 103.11(18) . . ?
N2 N3 C3 120.17(19) . . ?
C2 N3 N2 109.65(19) . . ?
C2 N3 C3 130.2(2) . . ?
C6 N4 Co1 115.58(14) . 8_576 ?
C6 N4 C7 118.46(19) . . ?
C7 N4 Co1 125.29(15) . 8_576 ?
Co1 O1 H1A 137.8 . . ?
Co1 O1 H1B 113.2 . . ?
H1A O1 H1B 108.5 . . ?
N4 C6 H6 119.0 . . ?
N4 C6 C5 122.03(19) . . ?
C5 C6 H6 119.0 . . ?
C1 N2 N3 102.3(2) . . ?
N7 C8 H8 122.5 . . ?
N6 C8 N7 115.0(2) . . ?
N6 C8 H8 122.5 . . ?
N1 C2 N3 110.2(2) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N4 C7 H7 119.1 . . ?
N4 C7 C3 121.8(2) . . ?
C3 C7 H7 119.1 . . ?
N1 C1 H1 122.6 . . ?
N2 C1 N1 114.7(2) . . ?
N2 C1 H1 122.6 . . ?
C9 N5 C5 129.20(18) . . ?
C9 N5 N6 110.12(17) . . ?
N6 N5 C5 120.33(18) . . ?
N7 C9 N5 109.70(19) . . ?
N7 C9 H9 125.1 . . ?
N5 C9 H9 125.1 . . ?
C6 C5 N5 120.01(19) . . ?
C6 C5 C4 120.37(19) . . ?
C4 C5 N5 119.62(19) . . ?
C8 N6 N5 102.07(18) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 H4 121.7 . . ?
C7 C3 N3 120.8(2) . . ?
C7 C3 C4 120.7(2) . . ?
C4 C3 N3 118.5(2) . . ?
H17A O17 H17B 109.5 . . ?
H16A O16 H16B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C2 N3 175.99(15) . . . . ?
Co1 N1 C1 N2 -175.9(2) . . . . ?
Co1 N7 C8 N6 168.13(18) 2_675 . . . ?
Co1 N7 C9 N5 -167.72(14) 2_675 . . . ?
Co1 N4 C6 C5 -171.36(17) 8_576 . . . ?
Co1 N4 C7 C3 170.99(17) 8_576 . . . ?
O8 Mo3 O10 Mo1 77.99(10) . . . 5_666 ?
O8 Mo2 O5 Mo1 -48.74(16) . . . . ?
O8 Mo4 O14 Mo1 92.83(9) 5_666 . . . ?
O11 Mo3 O10 Mo1 -74.31(10) . . . 5_666 ?
O11 Mo2 O5 Mo1 -93.03(9) 5_666 . . . ?
O11 Mo4 O14 Mo1 47.08(17) . . . . ?
O15 Mo3 O10 Mo1 2.11(8) 5_666 . . 5_666 ?
O15 Mo3 O10 Mo1 5.4(2) . . . 5_666 ?
O15 Mo2 O5 Mo1 -20.13(8) . . . . ?
O15 Mo1 O3 Co1 160.2(5) . . . . ?
O15 Mo4 O14 Mo1 19.60(8) . . . . ?
O14 Mo1 O3 Co1 86.1(5) . . . . ?
O5 Mo1 O3 Co1 -125.2(5) . . . . ?
O9 Mo3 O10 Mo1 -179.45(10) . . . 5_666 ?
O10 Mo1 O3 Co1 155.3(4) 5_666 . . . ?
O12 Mo4 O14 Mo1 -74.47(11) . . . . ?
O6 Mo2 O5 Mo1 -179.32(10) . . . . ?
O7 Mo2 O5 Mo1 72.77(11) . . . . ?
O13 Mo4 O14 Mo1 178.14(10) . . . . ?
N7 C8 N6 N5 0.7(3) . . . . ?
N3 N2 C1 N1 -0.3(3) . . . . ?
N4 C6 C5 N5 179.4(2) . . . . ?
N4 C6 C5 C4 -0.8(3) . . . . ?
N4 C7 C3 N3 -178.9(2) . . . . ?
N4 C7 C3 C4 -0.3(4) . . . . ?
O4 Mo1 O3 Co1 -18.4(5) . . . . ?
C6 N4 C7 C3 0.8(3) . . . . ?
C6 C5 C4 C3 1.3(3) . . . . ?
N2 N3 C2 N1 0.5(3) . . . . ?
N2 N3 C3 C7 137.1(2) . . . . ?
N2 N3 C3 C4 -41.5(3) . . . . ?
C8 N7 C9 N5 1.0(2) . . . . ?
C2 N1 C1 N2 0.6(3) . . . . ?
C2 N3 N2 C1 -0.1(3) . . . . ?
C2 N3 C3 C7 -41.3(4) . . . . ?
C2 N3 C3 C4 140.1(2) . . . . ?
C7 N4 C6 C5 -0.3(3) . . . . ?
C1 N1 C2 N3 -0.6(3) . . . . ?
N5 C5 C4 C3 -179.0(2) . . . . ?
C9 N7 C8 N6 -1.1(3) . . . . ?
C9 N5 C5 C6 43.3(3) . . . . ?
C9 N5 C5 C4 -136.4(2) . . . . ?
C9 N5 N6 C8 -0.1(3) . . . . ?
C5 N5 C9 N7 172.5(2) . . . . ?
C5 N5 N6 C8 -173.9(2) . . . . ?
C5 C4 C3 N3 177.9(2) . . . . ?
C5 C4 C3 C7 -0.7(3) . . . . ?
N6 N5 C9 N7 -0.6(3) . . . . ?
N6 N5 C5 C6 -144.2(2) . . . . ?
N6 N5 C5 C4 36.0(3) . . . . ?
C3 N3 N2 C1 -178.8(2) . . . . ?
C3 N3 C2 N1 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2373988'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2024-07-28 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Mo8 N14 O30 Zn2, 4(H2 O)'
_chemical_formula_sum            'C18 H22 Mo8 N14 O30 Zn2, 4(H2 O)'
_chemical_formula_weight         1884.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5823(6)
_cell_length_b                   16.4405(7)
_cell_length_c                   17.8841(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4581.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.6382.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58748
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4535
_reflns_number_total             5296
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0225
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+7.5668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H10B-H2B
 2.1 with sigma of 0.01
 H2B-H10B
 2.1 with sigma of 0.01
 Zn1-H17A \\sim Zn1-H17B
 with sigma of 0.02
2.a Riding coordinates:
 O16(H16A), O16(H16B)
2.b Free rotating group:
 O17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4), C1(H1), C7(H7), C9(H9), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.41628(2) 0.05319(2) 0.45390(2) 0.01554(6) Uani 1 1 d . . . . .
Mo1 Mo 0.51826(2) 0.07697(2) 0.69007(2) 0.01860(6) Uani 1 1 d . . . . .
Mo2 Mo 0.56620(2) 0.16029(2) 0.52938(2) 0.01715(6) Uani 1 1 d . . . . .
Mo4 Mo 0.37009(2) -0.03312(2) 0.60904(2) 0.01848(6) Uani 1 1 d . . . . .
Zn1 Zn 0.34637(2) 0.24640(2) 0.74126(2) 0.01781(8) Uani 1 1 d D . . . .
O11 O 0.36017(12) -0.04000(12) 0.49827(11) 0.0178(4) Uani 1 1 d . . . . .
O8 O 0.52073(12) 0.11577(11) 0.43302(10) 0.0171(4) Uani 1 1 d . . . . .
O5 O 0.59709(13) 0.13667(12) 0.62998(11) 0.0222(5) Uani 1 1 d . . . . .
O3 O 0.44271(14) 0.15171(12) 0.70399(12) 0.0264(5) Uani 1 1 d . . . . .
O6 O 0.65387(14) 0.21166(13) 0.49936(12) 0.0293(5) Uani 1 1 d . . . . .
O15 O 0.47564(12) 0.05085(11) 0.55895(10) 0.0155(4) Uani 1 1 d . . . . .
O14 O 0.44207(14) -0.01524(12) 0.69246(11) 0.0232(5) Uani 1 1 d . . . . .
O12 O 0.29504(15) 0.04129(14) 0.62083(14) 0.0339(6) Uani 1 1 d . . . . .
O9 O 0.34418(14) 0.12806(13) 0.46679(13) 0.0288(5) Uani 1 1 d . . . . .
O13 O 0.31975(14) -0.11981(14) 0.63552(12) 0.0305(5) Uani 1 1 d . . . . .
O7 O 0.49040(15) 0.23258(13) 0.53970(13) 0.0314(5) Uani 1 1 d . . . . .
N4 N 0.33119(16) 0.34464(14) 0.33519(13) 0.0195(5) Uani 1 1 d . . . . .
N1 N 0.37198(16) 0.31905(15) 0.64682(13) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.36408(16) 0.37347(15) 0.53659(13) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.31650(18) 0.48488(17) 0.36494(16) 0.0174(6) Uani 1 1 d . . . . .
N2 N 0.4167(2) 0.42384(17) 0.57684(15) 0.0364(7) Uani 1 1 d . . . . .
C6 C 0.31676(19) 0.42177(17) 0.31449(16) 0.0193(6) Uani 1 1 d . . . . .
H6 H 0.3066 0.4330 0.2643 0.023 Uiso 1 1 calc R U . . .
C2 C 0.33887(19) 0.31206(18) 0.57938(16) 0.0208(6) Uani 1 1 d . . . . .
H2 H 0.3030 0.2701 0.5640 0.025 Uiso 1 1 calc R U . . .
C3 C 0.34638(19) 0.39099(18) 0.46039(16) 0.0193(6) Uani 1 1 d . . . . .
C4 C 0.33041(19) 0.47032(18) 0.44001(16) 0.0203(6) Uani 1 1 d . . . . .
H4 H 0.3291 0.5121 0.4751 0.024 Uiso 1 1 calc R U . . .
C1 C 0.4192(2) 0.3880(2) 0.64201(18) 0.0333(8) Uani 1 1 d . . . . .
H1 H 0.4510 0.4083 0.6819 0.040 Uiso 1 1 calc R U . . .
C7 C 0.34669(19) 0.32959(17) 0.40758(16) 0.0203(6) Uani 1 1 d . . . . .
H7 H 0.3579 0.2765 0.4227 0.024 Uiso 1 1 calc R U . . .
O2 O 0.25498(17) 0.18374(15) 0.68339(15) 0.0314(6) Uani 1 1 d . . . . .
N5 N 0.30077(15) 0.56582(13) 0.34013(13) 0.0168(5) Uani 1 1 d . . . . .
N6 N 0.34258(18) 0.62967(15) 0.37277(16) 0.0290(6) Uani 1 1 d . . . . .
C9 C 0.24254(18) 0.59318(17) 0.29187(15) 0.0166(6) Uani 1 1 d . . . . .
H9 H 0.2067 0.5606 0.2631 0.020 Uiso 1 1 calc R U . . .
N7 N 0.24327(15) 0.67320(14) 0.29098(13) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.3058(2) 0.69202(18) 0.34127(18) 0.0272(7) Uani 1 1 d . . . . .
H8 H 0.3211 0.7454 0.3523 0.033 Uiso 1 1 calc R U . . .
O4 O 0.57035(17) 0.06693(14) 0.77207(13) 0.0365(6) Uani 1 1 d . . . . .
O1 O 0.40225(13) 0.02376(13) 0.36022(11) 0.0235(5) Uani 1 1 d . . . . .
O17 O 0.45059(15) 0.29885(14) 0.79523(13) 0.0308(5) Uani 1 1 d G . . . .
H17A H 0.4947 0.2739 0.8112 0.046 Uiso 1 1 d DG U . . .
H17B H 0.4531 0.3454 0.8159 0.046 Uiso 1 1 d DG U . . .
O10 O 0.09250(17) 0.2266(2) 0.65568(18) 0.0454(7) Uani 1 1 d . . . . .
O16 O 0.0620(3) 0.1105(2) 0.55267(19) 0.0789(11) Uani 1 1 d . . . . .
H16A H 0.0579 0.0594 0.5590 0.118 Uiso 1 1 d R U . . .
H16B H 0.0379 0.1138 0.5102 0.118 Uiso 1 1 d R U . . .
H10A H 0.073(2) 0.183(2) 0.6245(19) 0.025(9) Uiso 1 1 d . . . . .
H2A H 0.264(2) 0.147(2) 0.6614(19) 0.023(10) Uiso 1 1 d . . . . .
H2B H 0.208(2) 0.195(2) 0.683(2) 0.030(11) Uiso 1 1 d D . . . .
H10B H 0.112(3) 0.262(4) 0.628(3) 0.12(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O11 1.9343(19) . ?
Mo3 O8 1.9613(19) . ?
Mo3 O15 2.0943(19) . ?
Mo3 O15 2.4114(18) 5_656 ?
Mo3 O9 1.682(2) . ?
Mo3 O1 1.758(2) . ?
Mo1 O5 1.905(2) . ?
Mo1 O3 1.720(2) . ?
Mo1 O15 2.4749(19) . ?
Mo1 O14 1.926(2) . ?
Mo1 O4 1.684(2) . ?
Mo1 O1 2.255(2) 5_656 ?
Mo2 O11 2.3391(19) 5_656 ?
Mo2 O8 2.0018(19) . ?
Mo2 O5 1.903(2) . ?
Mo2 O6 1.693(2) . ?
Mo2 O15 2.3469(18) . ?
Mo2 O7 1.686(2) . ?
Mo4 O11 1.990(2) . ?
Mo4 O8 2.3036(19) 5_656 ?
Mo4 O15 2.3268(19) . ?
Mo4 O14 1.889(2) . ?
Mo4 O12 1.705(2) . ?
Mo4 O13 1.694(2) . ?
Zn1 O3 2.263(2) . ?
Zn1 N4 2.262(2) 8_566 ?
Zn1 N1 2.107(2) . ?
Zn1 O2 2.040(2) . ?
Zn1 N7 2.119(2) 2_565 ?
Zn1 O17 2.077(2) . ?
O11 Mo2 2.3392(19) 5_656 ?
O8 Mo4 2.3036(19) 5_656 ?
O15 Mo3 2.4114(18) 5_656 ?
N4 Zn1 2.262(2) 8_565 ?
N4 C6 1.340(3) . ?
N4 C7 1.340(4) . ?
N1 C2 1.317(4) . ?
N1 C1 1.355(4) . ?
N3 N2 1.370(4) . ?
N3 C2 1.326(4) . ?
N3 C3 1.420(4) . ?
C5 C6 1.375(4) . ?
C5 C4 1.381(4) . ?
C5 N5 1.424(3) . ?
N2 C1 1.306(4) . ?
C6 H6 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 C7 1.382(4) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
O2 H2A 0.73(4) . ?
O2 H2B 0.76(3) . ?
N5 N6 1.366(3) . ?
N5 C9 1.331(4) . ?
N6 C8 1.302(4) . ?
C9 H9 0.9300 . ?
C9 N7 1.316(3) . ?
N7 Zn1 2.119(2) 2_564 ?
N7 C8 1.362(4) . ?
C8 H8 0.9300 . ?
O1 Mo1 2.255(2) 5_656 ?
O17 H17A 0.8497 . ?
O17 H17B 0.8505 . ?
O10 H10A 0.96(4) . ?
O10 H10B 0.82(6) . ?
O16 H16A 0.8501 . ?
O16 H16B 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo3 O8 150.31(8) . . ?
O11 Mo3 O15 79.46(8) . . ?
O11 Mo3 O15 78.05(7) . 5_656 ?
O8 Mo3 O15 79.28(7) . . ?
O8 Mo3 O15 76.96(7) . 5_656 ?
O15 Mo3 O15 76.35(7) . 5_656 ?
O9 Mo3 O11 102.80(10) . . ?
O9 Mo3 O8 101.33(10) . . ?
O9 Mo3 O15 176.78(9) . 5_656 ?
O9 Mo3 O15 100.69(9) . . ?
O9 Mo3 O1 104.41(10) . . ?
O1 Mo3 O11 96.70(9) . . ?
O1 Mo3 O8 93.79(9) . . ?
O1 Mo3 O15 154.82(8) . . ?
O1 Mo3 O15 78.50(8) . 5_656 ?
O5 Mo1 O15 74.21(7) . . ?
O5 Mo1 O14 144.66(8) . . ?
O5 Mo1 O1 78.41(8) . 5_656 ?
O3 Mo1 O5 98.91(10) . . ?
O3 Mo1 O15 94.44(8) . . ?
O3 Mo1 O14 97.89(10) . . ?
O3 Mo1 O1 163.40(9) . 5_656 ?
O14 Mo1 O15 73.68(7) . . ?
O14 Mo1 O1 76.67(8) . 5_656 ?
O4 Mo1 O5 103.36(11) . . ?
O4 Mo1 O3 105.90(11) . . ?
O4 Mo1 O15 159.62(10) . . ?
O4 Mo1 O14 101.57(10) . . ?
O4 Mo1 O1 90.61(10) . 5_656 ?
O1 Mo1 O15 69.02(7) 5_656 . ?
O11 Mo2 O15 72.21(6) 5_656 . ?
O8 Mo2 O11 71.49(7) . 5_656 ?
O8 Mo2 O15 72.59(7) . . ?
O5 Mo2 O11 84.45(8) . 5_656 ?
O5 Mo2 O8 146.00(8) . . ?
O5 Mo2 O15 77.44(8) . . ?
O6 Mo2 O11 87.65(9) . 5_656 ?
O6 Mo2 O8 101.24(9) . . ?
O6 Mo2 O5 101.39(10) . . ?
O6 Mo2 O15 159.86(9) . . ?
O7 Mo2 O11 164.33(9) . 5_656 ?
O7 Mo2 O8 95.97(10) . . ?
O7 Mo2 O5 102.57(10) . . ?
O7 Mo2 O6 104.38(11) . . ?
O7 Mo2 O15 95.42(9) . . ?
O11 Mo4 O8 72.47(7) . 5_656 ?
O11 Mo4 O15 72.86(7) . . ?
O8 Mo4 O15 72.67(6) 5_656 . ?
O14 Mo4 O11 147.23(8) . . ?
O14 Mo4 O8 84.90(8) . 5_656 ?
O14 Mo4 O15 78.00(8) . . ?
O12 Mo4 O11 96.35(10) . . ?
O12 Mo4 O8 165.90(10) . 5_656 ?
O12 Mo4 O15 96.12(9) . . ?
O12 Mo4 O14 101.41(10) . . ?
O13 Mo4 O11 101.21(9) . . ?
O13 Mo4 O8 86.39(9) . 5_656 ?
O13 Mo4 O15 159.06(9) . . ?
O13 Mo4 O14 100.66(10) . . ?
O13 Mo4 O12 104.56(11) . . ?
N4 Zn1 O3 80.38(8) 8_566 . ?
N1 Zn1 O3 91.62(8) . . ?
N1 Zn1 N4 171.96(9) . 8_566 ?
N1 Zn1 N7 96.18(9) . 2_565 ?
O2 Zn1 O3 88.07(10) . . ?
O2 Zn1 N4 88.26(10) . 8_566 ?
O2 Zn1 N1 90.68(10) . . ?
O2 Zn1 N7 93.88(10) . 2_565 ?
O2 Zn1 O17 172.54(10) . . ?
N7 Zn1 O3 171.93(8) 2_565 . ?
N7 Zn1 N4 91.84(9) 2_565 8_566 ?
O17 Zn1 O3 84.48(8) . . ?
O17 Zn1 N4 90.65(9) . 8_566 ?
O17 Zn1 N1 89.37(10) . . ?
O17 Zn1 N7 93.52(9) . 2_565 ?
Mo3 O11 Mo2 111.18(8) . 5_656 ?
Mo3 O11 Mo4 109.16(9) . . ?
Mo4 O11 Mo2 102.73(8) . 5_656 ?
Mo3 O8 Mo2 108.76(9) . . ?
Mo3 O8 Mo4 111.45(8) . 5_656 ?
Mo2 O8 Mo4 103.61(8) . 5_656 ?
Mo2 O5 Mo1 118.40(10) . . ?
Mo1 O3 Zn1 171.19(13) . . ?
Mo3 O15 Mo3 103.65(7) . 5_656 ?
Mo3 O15 Mo1 164.86(9) . . ?
Mo3 O15 Mo1 91.49(6) 5_656 . ?
Mo3 O15 Mo2 92.83(7) . . ?
Mo3 O15 Mo4 92.53(7) . . ?
Mo2 O15 Mo3 95.88(7) . 5_656 ?
Mo2 O15 Mo1 85.36(6) . . ?
Mo4 O15 Mo3 96.28(7) . 5_656 ?
Mo4 O15 Mo1 85.86(6) . . ?
Mo4 O15 Mo2 165.16(9) . . ?
Mo4 O14 Mo1 118.09(10) . . ?
C6 N4 Zn1 116.01(19) . 8_565 ?
C7 N4 Zn1 125.20(19) . 8_565 ?
C7 N4 C6 118.2(2) . . ?
C2 N1 Zn1 127.6(2) . . ?
C2 N1 C1 103.2(3) . . ?
C1 N1 Zn1 128.9(2) . . ?
N2 N3 C3 119.9(2) . . ?
C2 N3 N2 109.5(2) . . ?
C2 N3 C3 130.6(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 N5 120.1(3) . . ?
C4 C5 N5 119.5(3) . . ?
C1 N2 N3 102.4(3) . . ?
N4 C6 C5 122.2(3) . . ?
N4 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N1 C2 N3 110.2(3) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
C4 C3 N3 118.8(3) . . ?
C4 C3 C7 120.8(3) . . ?
C7 C3 N3 120.5(3) . . ?
C5 C4 H4 121.6 . . ?
C3 C4 C5 116.7(3) . . ?
C3 C4 H4 121.6 . . ?
N1 C1 H1 122.7 . . ?
N2 C1 N1 114.7(3) . . ?
N2 C1 H1 122.7 . . ?
N4 C7 C3 121.6(3) . . ?
N4 C7 H7 119.2 . . ?
C3 C7 H7 119.2 . . ?
Zn1 O2 H2A 123(3) . . ?
Zn1 O2 H2B 124(3) . . ?
H2A O2 H2B 113(4) . . ?
N6 N5 C5 120.2(2) . . ?
C9 N5 C5 129.5(2) . . ?
C9 N5 N6 110.0(2) . . ?
C8 N6 N5 102.1(2) . . ?
N5 C9 H9 125.1 . . ?
N7 C9 N5 109.9(3) . . ?
N7 C9 H9 125.1 . . ?
C9 N7 Zn1 128.6(2) . 2_564 ?
C9 N7 C8 103.0(2) . . ?
C8 N7 Zn1 127.39(19) . 2_564 ?
N6 C8 N7 114.9(3) . . ?
N6 C8 H8 122.5 . . ?
N7 C8 H8 122.5 . . ?
Mo3 O1 Mo1 120.94(10) . 5_656 ?
Zn1 O17 H17A 126.0 . . ?
Zn1 O17 H17B 127.7 . . ?
H17A O17 H17B 104.5 . . ?
H10A O10 H10B 107(5) . . ?
H16A O16 H16B 98.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N4 C6 C5 -172.0(2) 8_565 . . . ?
Zn1 N4 C7 C3 171.7(2) 8_565 . . . ?
Zn1 N1 C2 N3 173.97(19) . . . . ?
Zn1 N1 C1 N2 -173.8(2) . . . . ?
Zn1 N7 C8 N6 168.7(2) 2_564 . . . ?
O11 Mo3 O1 Mo1 -74.35(12) . . . 5_656 ?
O11 Mo4 O14 Mo1 47.0(2) . . . . ?
O8 Mo3 O1 Mo1 77.82(12) . . . 5_656 ?
O8 Mo4 O14 Mo1 92.84(12) 5_656 . . . ?
O15 Mo3 O1 Mo1 5.1(3) . . . 5_656 ?
O15 Mo3 O1 Mo1 1.96(10) 5_656 . . 5_656 ?
O15 Mo4 O14 Mo1 19.51(10) . . . . ?
O12 Mo4 O14 Mo1 -74.41(14) . . . . ?
O9 Mo3 O1 Mo1 -179.45(12) . . . 5_656 ?
O13 Mo4 O14 Mo1 178.19(12) . . . . ?
N3 N2 C1 N1 -0.4(4) . . . . ?
N3 C3 C4 C5 177.8(3) . . . . ?
N3 C3 C7 N4 -179.2(3) . . . . ?
C5 N5 N6 C8 -173.9(3) . . . . ?
C5 N5 C9 N7 172.9(3) . . . . ?
N2 N3 C2 N1 0.2(4) . . . . ?
N2 N3 C3 C4 -42.0(4) . . . . ?
N2 N3 C3 C7 136.9(3) . . . . ?
C6 N4 C7 C3 1.3(4) . . . . ?
C6 C5 C4 C3 1.6(4) . . . . ?
C6 C5 N5 N6 -144.2(3) . . . . ?
C6 C5 N5 C9 43.2(4) . . . . ?
C2 N1 C1 N2 0.6(4) . . . . ?
C2 N3 N2 C1 0.1(4) . . . . ?
C2 N3 C3 C4 139.6(3) . . . . ?
C2 N3 C3 C7 -41.5(5) . . . . ?
C3 N3 N2 C1 -178.6(3) . . . . ?
C3 N3 C2 N1 178.8(3) . . . . ?
C4 C5 C6 N4 -0.7(5) . . . . ?
C4 C5 N5 N6 36.6(4) . . . . ?
C4 C5 N5 C9 -136.0(3) . . . . ?
C4 C3 C7 N4 -0.3(5) . . . . ?
C1 N1 C2 N3 -0.5(3) . . . . ?
C7 N4 C6 C5 -0.7(4) . . . . ?
C7 C3 C4 C5 -1.1(4) . . . . ?
N5 C5 C6 N4 -180.0(3) . . . . ?
N5 C5 C4 C3 -179.2(3) . . . . ?
N5 N6 C8 N7 0.2(4) . . . . ?
N5 C9 N7 Zn1 -168.54(19) . . . 2_564 ?
N5 C9 N7 C8 0.4(3) . . . . ?
N6 N5 C9 N7 -0.3(3) . . . . ?
C9 N5 N6 C8 0.0(3) . . . . ?
C9 N7 C8 N6 -0.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2373987'
loop_
_audit_author_name
_audit_author_address
'Huaguang Yu'
;Jianghan University
China
;
_audit_update_record             
;
2024-07-28 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_audit_creation_date             2024-07-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Mo8 N14 Ni2 O30, 4(H2 O)'
_chemical_formula_sum            'C18 H22 Mo8 N14 Ni2 O30, 4(H2 O)'
_chemical_formula_weight         1871.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7082(12)
_cell_length_b                   16.2936(12)
_cell_length_c                   17.7195(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4535.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.6382.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            153894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.943
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5248
_reflns_number_total             5398
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H2B-H16A
 2.1 with sigma of 0.01
 Ni1-H1A \\sim Ni1-H1B
 with sigma of 0.02
 Ni1-H2A \\sim Ni1-H2B
 with sigma of 0.02
2.a Riding coordinates:
 O17(H17A)
2.b Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B), O16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C7(H7), C8(H8), C1(H1), C6(H6), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.91903(2) 0.05347(2) 0.54902(2) 0.01438(5) Uani 1 1 d . . . . .
Mo4 Mo 1.06561(2) 0.16182(2) 0.46962(2) 0.01617(5) Uani 1 1 d . . . . .
Mo1 Mo 1.01164(2) 0.07877(2) 0.30871(2) 0.01629(5) Uani 1 1 d . . . . .
Mo2 Mo 0.86721(2) -0.03220(2) 0.39338(2) 0.01748(5) Uani 1 1 d . . . . .
Ni1 Ni 0.84735(2) 0.24273(2) 0.25926(2) 0.01394(6) Uani 1 1 d D . . . .
O11 O 1.02331(10) 0.11596(9) 0.56750(8) 0.0167(3) Uani 1 1 d . . . . .
O8 O 0.86119(9) -0.03999(9) 0.50553(9) 0.0173(3) Uani 1 1 d . . . . .
O5 O 0.93569(11) -0.01373(10) 0.30748(8) 0.0210(3) Uani 1 1 d . . . . .
O3 O 0.93584(11) 0.15481(10) 0.29817(9) 0.0225(3) Uani 1 1 d . . . . .
O15 O 0.97421(9) 0.05151(9) 0.44138(8) 0.0148(3) Uani 1 1 d . . . . .
O14 O 1.09243(10) 0.13825(10) 0.36721(9) 0.0203(3) Uani 1 1 d . . . . .
O9 O 0.84711(11) 0.12951(11) 0.53835(10) 0.0264(4) Uani 1 1 d . . . . .
O10 O 0.90812(10) 0.02331(10) 0.64415(9) 0.0217(3) Uani 1 1 d . . . . .
O13 O 1.15422(12) 0.21283(11) 0.49783(10) 0.0284(4) Uani 1 1 d . . . . .
O6 O 0.81654(12) -0.11953(11) 0.36707(10) 0.0296(4) Uani 1 1 d . . . . .
O4 O 1.05970(13) 0.06929(11) 0.22406(10) 0.0329(4) Uani 1 1 d . . . . .
O12 O 0.99029(12) 0.23529(11) 0.46175(10) 0.0300(4) Uani 1 1 d . . . . .
N7 N 0.73927(12) 0.67555(11) 0.71141(10) 0.0170(4) Uani 1 1 d . . . . .
O2 O 0.75328(11) 0.18504(11) 0.31639(10) 0.0279(4) Uani 1 1 d G . . . .
H2A H 0.7574 0.1427 0.3442 0.042 Uiso 1 1 d DG U . . .
H2B H 0.7006 0.1970 0.3172 0.042 Uiso 1 1 d DG U . . .
O7 O 0.79240(12) 0.04318(11) 0.38417(11) 0.0313(4) Uani 1 1 d . . . . .
N1 N 0.87057(12) 0.31744(11) 0.35243(10) 0.0179(4) Uani 1 1 d . . . . .
O1 O 0.94759(12) 0.29737(11) 0.20512(10) 0.0277(4) Uani 1 1 d G . . . .
H1A H 0.9368 0.3443 0.1864 0.042 Uiso 1 1 d DG U . . .
H1B H 0.9895 0.2658 0.1966 0.042 Uiso 1 1 d DG U . . .
N3 N 0.86321(13) 0.37298(12) 0.46398(10) 0.0195(4) Uani 1 1 d . . . . .
N4 N 0.82989(12) 0.34462(11) 0.66737(10) 0.0181(4) Uani 1 1 d . . . . .
C9 C 0.73818(13) 0.59477(13) 0.70984(11) 0.0155(4) Uani 1 1 d . . . . .
H9 H 0.7017 0.5617 0.7378 0.019 Uiso 1 1 calc R U . . .
N2 N 0.91596(17) 0.42325(14) 0.42321(12) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.83784(14) 0.31064(14) 0.42087(12) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.8022 0.2684 0.4367 0.023 Uiso 1 1 calc R U . . .
C7 C 0.84591(15) 0.32925(13) 0.59442(12) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.8578 0.2758 0.5794 0.023 Uiso 1 1 calc R U . . .
C8 C 0.80321(16) 0.69506(14) 0.66237(14) 0.0265(5) Uani 1 1 d . . . . .
H8 H 0.8192 0.7489 0.6524 0.032 Uiso 1 1 calc R U . . .
C1 C 0.91795(19) 0.38685(16) 0.35718(13) 0.0308(6) Uani 1 1 d . . . . .
H1 H 0.9494 0.4071 0.3168 0.037 Uiso 1 1 calc R U . . .
N5 N 0.79754(12) 0.56750(11) 0.66189(10) 0.0164(4) Uani 1 1 d . . . . .
N6 N 0.84011(14) 0.63209(12) 0.63061(12) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.81345(13) 0.48613(12) 0.63682(12) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.81372(14) 0.42209(13) 0.68796(12) 0.0175(4) Uani 1 1 d . . . . .
H6 H 0.8023 0.4332 0.7384 0.021 Uiso 1 1 calc R U . . .
C3 C 0.84523(14) 0.39119(14) 0.54077(12) 0.0182(4) Uani 1 1 d . . . . .
C4 C 0.82858(15) 0.47121(14) 0.56123(12) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.8276 0.5133 0.5258 0.024 Uiso 1 1 calc R U . . .
O16 O 0.59156(14) 0.22896(14) 0.34254(13) 0.0428(5) Uani 1 1 d G . . . .
H16A H 0.6072 0.2687 0.3705 0.064 Uiso 1 1 d DG U . . .
H16B H 0.5764 0.1897 0.3711 0.064 Uiso 1 1 d G U . . .
O17 O 0.5634(3) 0.11184(19) 0.44661(17) 0.0788(10) Uani 1 1 d . . . . .
H17A H 0.5395 0.1150 0.4865 0.10(2) Uiso 1 1 d R . . . .
H17B H 0.559(4) 0.052(3) 0.440(3) 0.105(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O11 1.9563(15) . ?
Mo3 O8 1.9334(15) . ?
Mo3 O15 2.0953(14) . ?
Mo3 O15 2.4014(14) 5_756 ?
Mo3 O9 1.6874(16) . ?
Mo3 O10 1.7641(16) . ?
Mo4 O11 2.0020(15) . ?
Mo4 O8 2.3359(15) 5_756 ?
Mo4 O15 2.3541(15) . ?
Mo4 O14 1.9021(16) . ?
Mo4 O13 1.6964(17) . ?
Mo4 O12 1.6889(17) . ?
Mo1 O5 1.9223(16) . ?
Mo1 O3 1.7286(16) . ?
Mo1 O15 2.4636(14) . ?
Mo1 O14 1.9038(16) . ?
Mo1 O10 2.2478(16) 5_756 ?
Mo1 O4 1.6864(17) . ?
Mo2 O11 2.3024(15) 5_756 ?
Mo2 O8 1.9935(15) . ?
Mo2 O5 1.8879(16) . ?
Mo2 O15 2.3257(15) . ?
Mo2 O6 1.6957(17) . ?
Mo2 O7 1.7076(18) . ?
Ni1 O3 2.1118(16) . ?
Ni1 N7 2.0840(18) 2_664 ?
Ni1 O2 2.0228(17) . ?
Ni1 N1 2.0833(18) . ?
Ni1 O1 2.0475(17) . ?
Ni1 N4 2.1799(18) 8_565 ?
O11 Mo2 2.3024(15) 5_756 ?
O8 Mo4 2.3359(15) 5_756 ?
O15 Mo3 2.4014(14) 5_756 ?
O10 Mo1 2.2478(16) 5_756 ?
N7 Ni1 2.0840(18) 2_665 ?
N7 C9 1.317(3) . ?
N7 C8 1.366(3) . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8505 . ?
N1 C2 1.322(3) . ?
N1 C1 1.357(3) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8488 . ?
N3 N2 1.371(3) . ?
N3 C2 1.332(3) . ?
N3 C3 1.421(3) . ?
N4 Ni1 2.1800(18) 8_566 ?
N4 C7 1.341(3) . ?
N4 C6 1.338(3) . ?
C9 H9 0.9300 . ?
C9 N5 1.337(3) . ?
N2 C1 1.312(3) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C7 C3 1.387(3) . ?
C8 H8 0.9300 . ?
C8 N6 1.306(3) . ?
C1 H1 0.9300 . ?
N5 N6 1.365(3) . ?
N5 C5 1.420(3) . ?
C5 C6 1.382(3) . ?
C5 C4 1.382(3) . ?
C6 H6 0.9300 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9300 . ?
O16 H16A 0.8510 . ?
O16 H16B 0.8502 . ?
O17 H17A 0.8014 . ?
O17 H17B 0.98(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mo3 O15 76.95(6) . 5_756 ?
O11 Mo3 O15 79.28(6) . . ?
O8 Mo3 O11 150.48(6) . . ?
O8 Mo3 O15 78.19(6) . 5_756 ?
O8 Mo3 O15 79.61(6) . . ?
O15 Mo3 O15 76.39(6) . 5_756 ?
O9 Mo3 O11 101.37(8) . . ?
O9 Mo3 O8 102.65(8) . . ?
O9 Mo3 O15 176.85(7) . 5_756 ?
O9 Mo3 O15 100.73(7) . . ?
O9 Mo3 O10 104.27(8) . . ?
O10 Mo3 O11 93.80(7) . . ?
O10 Mo3 O8 96.65(7) . . ?
O10 Mo3 O15 78.57(6) . 5_756 ?
O10 Mo3 O15 154.92(7) . . ?
O11 Mo4 O8 71.52(6) . 5_756 ?
O11 Mo4 O15 72.35(5) . . ?
O8 Mo4 O15 72.03(5) 5_756 . ?
O14 Mo4 O11 145.56(6) . . ?
O14 Mo4 O8 84.21(6) . 5_756 ?
O14 Mo4 O15 77.18(6) . . ?
O13 Mo4 O11 101.54(7) . . ?
O13 Mo4 O8 87.53(7) . 5_756 ?
O13 Mo4 O15 159.56(7) . . ?
O13 Mo4 O14 101.43(8) . . ?
O12 Mo4 O11 95.94(8) . . ?
O12 Mo4 O8 164.31(8) . 5_756 ?
O12 Mo4 O15 95.53(7) . . ?
O12 Mo4 O14 102.68(8) . . ?
O12 Mo4 O13 104.59(9) . . ?
O5 Mo1 O15 73.82(6) . . ?
O5 Mo1 O10 76.83(7) . 5_756 ?
O3 Mo1 O5 97.65(8) . . ?
O3 Mo1 O15 93.90(6) . . ?
O3 Mo1 O14 98.81(7) . . ?
O3 Mo1 O10 163.10(7) . 5_756 ?
O14 Mo1 O5 144.99(6) . . ?
O14 Mo1 O15 74.41(6) . . ?
O14 Mo1 O10 78.50(7) . 5_756 ?
O10 Mo1 O15 69.26(5) 5_756 . ?
O4 Mo1 O5 101.30(8) . . ?
O4 Mo1 O3 106.13(9) . . ?
O4 Mo1 O15 159.90(8) . . ?
O4 Mo1 O14 103.45(8) . . ?
O4 Mo1 O10 90.68(8) . 5_756 ?
O11 Mo2 O15 72.40(5) 5_756 . ?
O8 Mo2 O11 72.40(6) . 5_756 ?
O8 Mo2 O15 72.97(6) . . ?
O5 Mo2 O11 84.93(6) . 5_756 ?
O5 Mo2 O8 147.23(7) . . ?
O5 Mo2 O15 77.85(6) . . ?
O6 Mo2 O11 86.33(7) . 5_756 ?
O6 Mo2 O8 101.44(7) . . ?
O6 Mo2 O5 100.34(8) . . ?
O6 Mo2 O15 158.73(7) . . ?
O6 Mo2 O7 104.73(9) . . ?
O7 Mo2 O11 165.73(8) . 5_756 ?
O7 Mo2 O8 96.22(8) . . ?
O7 Mo2 O5 101.56(8) . . ?
O7 Mo2 O15 96.35(8) . . ?
O3 Ni1 N4 83.33(7) . 8_565 ?
N7 Ni1 O3 174.86(7) 2_664 . ?
N7 Ni1 N4 91.78(7) 2_664 8_565 ?
O2 Ni1 O3 90.13(7) . . ?
O2 Ni1 N7 91.34(7) . 2_664 ?
O2 Ni1 N1 90.16(8) . . ?
O2 Ni1 O1 176.66(7) . . ?
O2 Ni1 N4 88.77(7) . 8_565 ?
N1 Ni1 O3 91.28(7) . . ?
N1 Ni1 N7 93.64(7) . 2_664 ?
N1 Ni1 N4 174.50(7) . 8_565 ?
O1 Ni1 O3 86.66(7) . . ?
O1 Ni1 N7 91.94(7) . 2_664 ?
O1 Ni1 N1 89.00(8) . . ?
O1 Ni1 N4 91.76(7) . 8_565 ?
Mo3 O11 Mo4 109.10(7) . . ?
Mo3 O11 Mo2 111.54(7) . 5_756 ?
Mo4 O11 Mo2 103.54(6) . 5_756 ?
Mo3 O8 Mo4 111.28(7) . 5_756 ?
Mo3 O8 Mo2 108.96(7) . . ?
Mo2 O8 Mo4 102.63(6) . 5_756 ?
Mo2 O5 Mo1 118.00(8) . . ?
Mo1 O3 Ni1 167.14(10) . . ?
Mo3 O15 Mo3 103.61(6) . 5_756 ?
Mo3 O15 Mo4 92.70(5) . . ?
Mo3 O15 Mo1 164.71(7) . . ?
Mo3 O15 Mo1 91.68(5) 5_756 . ?
Mo3 O15 Mo2 92.45(6) . . ?
Mo4 O15 Mo3 95.90(5) . 5_756 ?
Mo4 O15 Mo1 85.39(5) . . ?
Mo2 O15 Mo3 96.48(5) . 5_756 ?
Mo2 O15 Mo4 165.07(7) . . ?
Mo2 O15 Mo1 85.94(5) . . ?
Mo4 O14 Mo1 118.33(8) . . ?
Mo3 O10 Mo1 120.44(8) . 5_756 ?
C9 N7 Ni1 129.70(15) . 2_665 ?
C9 N7 C8 103.23(18) . . ?
C8 N7 Ni1 126.18(15) . 2_665 ?
Ni1 O2 H2A 127.7 . . ?
Ni1 O2 H2B 127.9 . . ?
H2A O2 H2B 104.5 . . ?
C2 N1 Ni1 127.59(16) . . ?
C2 N1 C1 103.08(19) . . ?
C1 N1 Ni1 129.23(15) . . ?
Ni1 O1 H1A 114.9 . . ?
Ni1 O1 H1B 114.6 . . ?
H1A O1 H1B 129.0 . . ?
N2 N3 C3 120.00(19) . . ?
C2 N3 N2 109.53(18) . . ?
C2 N3 C3 130.5(2) . . ?
C7 N4 Ni1 125.07(15) . 8_566 ?
C6 N4 Ni1 115.85(14) . 8_566 ?
C6 N4 C7 118.35(19) . . ?
N7 C9 H9 125.2 . . ?
N7 C9 N5 109.66(19) . . ?
N5 C9 H9 125.2 . . ?
C1 N2 N3 102.4(2) . . ?
N1 C2 N3 110.2(2) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N4 C7 H7 119.2 . . ?
N4 C7 C3 121.6(2) . . ?
C3 C7 H7 119.2 . . ?
N7 C8 H8 122.7 . . ?
N6 C8 N7 114.7(2) . . ?
N6 C8 H8 122.7 . . ?
N1 C1 H1 122.6 . . ?
N2 C1 N1 114.8(2) . . ?
N2 C1 H1 122.6 . . ?
C9 N5 N6 110.09(17) . . ?
C9 N5 C5 129.16(18) . . ?
N6 N5 C5 120.44(18) . . ?
C8 N6 N5 102.32(18) . . ?
C6 C5 N5 120.02(19) . . ?
C4 C5 N5 119.84(19) . . ?
C4 C5 C6 120.14(19) . . ?
N4 C6 C5 122.28(19) . . ?
N4 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C7 C3 N3 120.20(19) . . ?
C4 C3 N3 119.1(2) . . ?
C4 C3 C7 120.64(19) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 H4 121.5 . . ?
H16A O16 H16B 107.8 . . ?
H17A O17 H17B 97.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N7 C9 N5 168.89(14) 2_665 . . . ?
Ni1 N7 C8 N6 -169.24(18) 2_665 . . . ?
Ni1 N1 C2 N3 -175.73(14) . . . . ?
Ni1 N1 C1 N2 175.85(19) . . . . ?
Ni1 N4 C7 C3 -170.37(17) 8_566 . . . ?
Ni1 N4 C6 C5 170.41(17) 8_566 . . . ?
O11 Mo3 O10 Mo1 -77.92(10) . . . 5_756 ?
O11 Mo2 O5 Mo1 -92.56(9) 5_756 . . . ?
O8 Mo3 O10 Mo1 74.43(10) . . . 5_756 ?
O8 Mo2 O5 Mo1 -46.88(17) . . . . ?
O5 Mo1 O3 Ni1 -87.3(4) . . . . ?
O15 Mo3 O10 Mo1 -5.3(2) . . . 5_756 ?
O15 Mo3 O10 Mo1 -2.06(8) 5_756 . . 5_756 ?
O15 Mo1 O3 Ni1 -161.5(4) . . . . ?
O15 Mo2 O5 Mo1 -19.49(8) . . . . ?
O14 Mo1 O3 Ni1 123.7(4) . . . . ?
O9 Mo3 O10 Mo1 179.33(9) . . . 5_756 ?
O10 Mo1 O3 Ni1 -156.9(3) 5_756 . . . ?
O6 Mo2 O5 Mo1 -177.88(9) . . . . ?
O4 Mo1 O3 Ni1 16.8(5) . . . . ?
N7 C9 N5 N6 0.3(3) . . . . ?
N7 C9 N5 C5 -173.1(2) . . . . ?
N7 C8 N6 N5 -0.6(3) . . . . ?
O7 Mo2 O5 Mo1 74.60(11) . . . . ?
N3 N2 C1 N1 0.1(3) . . . . ?
N3 C3 C4 C5 -178.5(2) . . . . ?
N4 C7 C3 N3 179.5(2) . . . . ?
N4 C7 C3 C4 0.5(4) . . . . ?
C9 N7 C8 N6 0.8(3) . . . . ?
C9 N5 N6 C8 0.2(3) . . . . ?
C9 N5 C5 C6 -44.4(3) . . . . ?
C9 N5 C5 C4 135.5(2) . . . . ?
N2 N3 C2 N1 -0.7(3) . . . . ?
N2 N3 C3 C7 -136.2(2) . . . . ?
N2 N3 C3 C4 42.8(3) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C2 N3 N2 C1 0.4(3) . . . . ?
C2 N3 C3 C7 42.3(4) . . . . ?
C2 N3 C3 C4 -138.7(2) . . . . ?
C7 N4 C6 C5 -0.3(3) . . . . ?
C7 C3 C4 C5 0.4(3) . . . . ?
C8 N7 C9 N5 -0.6(2) . . . . ?
C1 N1 C2 N3 0.8(3) . . . . ?
N5 C5 C6 N4 -178.8(2) . . . . ?
N5 C5 C4 C3 178.8(2) . . . . ?
N6 N5 C5 C6 142.7(2) . . . . ?
N6 N5 C5 C4 -37.4(3) . . . . ?
C5 N5 N6 C8 174.3(2) . . . . ?
C6 N4 C7 C3 -0.6(3) . . . . ?
C6 C5 C4 C3 -1.3(3) . . . . ?
C3 N3 N2 C1 179.2(2) . . . . ?
C3 N3 C2 N1 -179.4(2) . . . . ?
C4 C5 C6 N4 1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
